摘要
A method to derive the atomic multipole moments cumulatively up to quadrupole mo- ments was developed.The multipole moments are obtained by least-square simulating the molecular electrostatic potentials.Only the components of the term of highest order in the atomic multipole expansion are optimized while the lower terms remain fixed.The calculations on HF,H_2O and NH_2 show that the cumulative method can give reasonable qualitative and fairly good quantitative results.
A method to derive the atomic multipole moments cumulatively up to quadrupole mo- ments was developed.The multipole moments are obtained by least-square simulating the molecular electrostatic potentials.Only the components of the term of highest order in the atomic multipole expansion are optimized while the lower terms remain fixed.The calculations on HF,H_2O and NH_2 show that the cumulative method can give reasonable qualitative and fairly good quantitative results.
基金
This work was supported by the National Natural Science Foundation of China.
